(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid

C10H7F3O2 — CID 719451

IUPAC(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/b5-4+
InChIKeyKSBWHDDGWSYETA-SNAWJCMRSA-N
MW216.16 g/mol
LogP2.80
Rot. Bonds2

About (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid

(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 719451) has the molecular formula C10H7F3O2 and a molecular weight of 216.16 g/mol. Its IUPAC name is (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID719451
Molecular FormulaC10H7F3O2
Molecular Weight216.16 g/mol
Exact Mass216.04
IUPAC Name(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/b5-4+
InChIKeyKSBWHDDGWSYETA-SNAWJCMRSA-N
XLogP2.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 719451) is (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is KSBWHDDGWSYETA-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/b5-4+.
What are the key properties of (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 216.16 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 719451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).